3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone

C12H20N2O — CID 73352166

IUPAC3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone
SMILESC[C@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
InChIInChI=1S/C12H20N2O/c1-8-2-11(8)12(15)14-6-9-3-10(7-14)5-13-4-9/h8-11,13H,2-7H2,1H3/t8-,9?,10?,11-/m0/s1
InChIKeyKPHRNXIFUJLFNL-PMUOWJKOSA-N
MW208.30 g/mol
LogP0.71
Rot. Bonds1

About 3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone

3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone (PubChem CID 73352166) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone.

Molecular Properties

Compound Name3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone
PubChem CID73352166
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone
SMILESC[C@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
InChIInChI=1S/C12H20N2O/c1-8-2-11(8)12(15)14-6-9-3-10(7-14)5-13-4-9/h8-11,13H,2-7H2,1H3/t8-,9?,10?,11-/m0/s1
InChIKeyKPHRNXIFUJLFNL-PMUOWJKOSA-N
XLogP0.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone?
The IUPAC name of 3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone (CID 73352166) is 3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone.
What is the SMILES notation for 3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone?
The canonical SMILES for 3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone is C[C@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1.
What is the InChIKey of 3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone?
The InChIKey is KPHRNXIFUJLFNL-PMUOWJKOSA-N. The full InChI is InChI=1S/C12H20N2O/c1-8-2-11(8)12(15)14-6-9-3-10(7-14)5-13-4-9/h8-11,13H,2-7H2,1H3/t8-,9?,10?,11-/m0/s1.
What are the key properties of 3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone?
3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone has a molecular weight of 208.30 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diazabicyclo[3.3.1]nonan-3-yl-[(1S,2S)-2-methylcyclopropyl]methanone is sourced from PubChem (CID 73352166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).